2-(4-chlorophenyl)-2-hydroxy-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 734509
• 分子式: C15H13ClN6O2
• 平均质量: 344.75572
• 单一同位素质量: 344.07885137
• SMILES: c1(nc([nH]n1)CNC(=O)C(c1ccc(cc1)Cl)O)c1nccnc1
• Canonical SMILES: O=C(C(c1ccc(cc1)Cl)O)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C15H13ClN6O2/c16-10-3-1-9(2-4-10)13(23)15(24)19-8-12-20-14(22-21-12)11-7-17-5-6-18-11/h1-7,13,23H,8H2,(H,19,24)(H,20,21,22)
• InChIKey: PYNWTRQHQCZBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-hydroxy-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chlorophenyl)-2-hydroxy-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(4-chlorophenyl)-2-hydroxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246528
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.74988
• LogD (pH = 7.4): 0.6945586
• Log P: 0.75063634
• 摩尔折射率: 97.7539 cm^3
• 极化性: 33.624603 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.87
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5